12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene

C40H20OS2 — CID 137455660

IUPAC12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene
SMILESc1ccc(-c2ccc(-c3cccc(-c4cc5sc6c7ccccc7c7sc8ccc9oc4c4c9c8c7c6c54)c3)cc2)cc1
InChIInChI=1S/C40H20OS2/c1-2-7-21(8-3-1)22-13-15-23(16-14-22)24-9-6-10-25(19-24)28-20-31-34-35-32-29(41-38(28)35)17-18-30-33(32)36-37(34)40(43-31)27-12-5-4-11-26(27)39(36)42-30/h1-20H
InChIKeyQTVICZKHBBYDDL-UHFFFAOYSA-N
MW580.73 g/mol
LogP12.79
Rot. Bonds3

About 12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene

12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene (PubChem CID 137455660) has the molecular formula C40H20OS2 and a molecular weight of 580.73 g/mol. Its IUPAC name is 12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene.

Molecular Properties

Compound Name12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene
PubChem CID137455660
Molecular FormulaC40H20OS2
Molecular Weight580.73 g/mol
Exact Mass580.10
IUPAC Name12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene
SMILESc1ccc(-c2ccc(-c3cccc(-c4cc5sc6c7ccccc7c7sc8ccc9oc4c4c9c8c7c6c54)c3)cc2)cc1
InChIInChI=1S/C40H20OS2/c1-2-7-21(8-3-1)22-13-15-23(16-14-22)24-9-6-10-25(19-24)28-20-31-34-35-32-29(41-38(28)35)17-18-30-33(32)36-37(34)40(43-31)27-12-5-4-11-26(27)39(36)42-30/h1-20H
InChIKeyQTVICZKHBBYDDL-UHFFFAOYSA-N
XLogP12.79
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene with MolForge

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Related Compounds

5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 58004012
6-dibenzothiophen-2-yl-2-[3-(4-phenylphenyl)phenyl]dibenzofuran
CID 118349956
5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 58004208
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one
CID 177106363
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485304
6-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-2-[6-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophen-1-yl]dibenzothiophene
CID 153066120
2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130288916
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 134299574
4-(3-dibenzothiophen-4-ylphenyl)-8-[3-phenyl-5-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170655080
N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]aniline;N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]aniline
CID 159600768

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene?
The IUPAC name of 12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene (CID 137455660) is 12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene.
What is the SMILES notation for 12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene?
The canonical SMILES for 12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene is c1ccc(-c2ccc(-c3cccc(-c4cc5sc6c7ccccc7c7sc8ccc9oc4c4c9c8c7c6c54)c3)cc2)cc1.
What is the InChIKey of 12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene?
The InChIKey is QTVICZKHBBYDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20OS2/c1-2-7-21(8-3-1)22-13-15-23(16-14-22)24-9-6-10-25(19-24)28-20-31-34-35-32-29(41-38(28)35)17-18-30-33(32)36-37(34)40(43-31)27-12-5-4-11-26(27)39(36)42-30/h1-20H.
What are the key properties of 12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene?
12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene has a molecular weight of 580.73 g/mol, XLogP of 12.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene is sourced from PubChem (CID 137455660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).